(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one

C8H13Cl2NO — CID 6440053

IUPAC(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(CCCl)CCCl
InChIInChI=1S/C8H13Cl2NO/c1-8(12)2-5-11(6-3-9)7-4-10/h2,5H,3-4,6-7H2,1H3/b5-2+
InChIKeyHYPUWAYVEZCBKH-GORDUTHDSA-N
MW210.10 g/mol
LogP1.87
Rot. Bonds6

About (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one

(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one (PubChem CID 6440053) has the molecular formula C8H13Cl2NO and a molecular weight of 210.10 g/mol. Its IUPAC name is (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one
PubChem CID6440053
Molecular FormulaC8H13Cl2NO
Molecular Weight210.10 g/mol
Exact Mass209.04
IUPAC Name(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(CCCl)CCCl
InChIInChI=1S/C8H13Cl2NO/c1-8(12)2-5-11(6-3-9)7-4-10/h2,5H,3-4,6-7H2,1H3/b5-2+
InChIKeyHYPUWAYVEZCBKH-GORDUTHDSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one?
The IUPAC name of (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one (CID 6440053) is (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one is CC(=O)/C=C/N(CCCl)CCCl.
What is the InChIKey of (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one?
The InChIKey is HYPUWAYVEZCBKH-GORDUTHDSA-N. The full InChI is InChI=1S/C8H13Cl2NO/c1-8(12)2-5-11(6-3-9)7-4-10/h2,5H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one?
(E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one has a molecular weight of 210.10 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(2-chloroethyl)amino]but-3-en-2-one is sourced from PubChem (CID 6440053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).